data_27637 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27637 _Entry.Title ; Backbone NMR assignment of the apo form of Jug r 3, the non-specific lipid transfer protein from walnut. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-10-05 _Entry.Accession_date 2018-10-05 _Entry.Last_release_date 2018-10-05 _Entry.Original_release_date 2018-10-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Pawel Dubiela . . . . 27637 2 Rebecca 'del Conte' . . . . 27637 3 Francesca Cantini . . . . 27637 4 Tomasz Borowski . . . . 27637 5 Roberta Aina . . . . 27637 6 Christian Radauer . . . . 27637 7 Merima Bublin . . . . 27637 8 Karin Hoffmann-Sommergruber . . . . 27637 9 Stefano Alessandri . . . . 27637 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Pathophysiology and Allergy Research, Medical University of Vienna' . 27637 2 . 'CERM, Magnetic Resonance Center' . 27637 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27637 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 220 27637 '15N chemical shifts' 80 27637 '1H chemical shifts' 80 27637 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-02-22 . original BMRB . 27637 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27638 'oleate bound form' 27637 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27637 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30765752 _Citation.Full_citation . _Citation.Title ; Impact of lipid binding on the tertiary structure and allergenic potential of Jug r 3, the non-specific lipid transfer protein from walnut ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last 2007 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Pawel Dubiela . . . . 27637 1 2 Rebecca 'del Conte' . . . . 27637 1 3 Francesca Cantini . . . . 27637 1 4 Tomasz Borowski . . . . 27637 1 5 Roberta Aina . . . . 27637 1 6 Christian Radauer . . . . 27637 1 7 Merima Bublin . . . . 27637 1 8 Karin Hoffmann-Sommergruber . . . . 27637 1 9 Stefano Alessandri . . . . 27637 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Food allergy' 27637 1 'Free fatty acids' 27637 1 'Jug r 3' 27637 1 'Lipid interaction' 27637 1 NMR 27637 1 'docking calculation' 27637 1 'on-specific lipid transfer proteins (nsLTPs)' 27637 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 27637 _Assembly.ID 1 _Assembly.Name 'Oleate-free Jug r 3' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 9646.9 _Assembly.Enzyme_commission_number . _Assembly.Details 'apo Jug r 3' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'jug r 3' 1 $Jug_r_3 A . yes native no no . . . 27637 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . . . 27637 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Jug_r_3 _Entity.Sf_category entity _Entity.Sf_framecode Jug_r_3 _Entity.Entry_ID 27637 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Jug_r_3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EAEFVITCGQVASSVGSCIG YLRGTVPTVPPSCCNGVKSL NKAAATTADRQAACECLKKT SGSIPGLNPGLAAGLPGKCG VSVPYKISTSTNCKAVK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Val 4 corresponds to Val 27' _Entity.Polymer_author_seq_details 'EAEF stretch N-terminal residues derived from the signal sequence cleavage site.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 97 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Non-specific lipid-transfer protein' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes UNIPROT 'C5H617 (C5H617_9ROSI)' . 'Jug r 3' . . . . . . . . . . . . . . 27637 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Plant non-specific lipid-transfer proteins transfer phospholipids as well as galactolipids across membranes. May play a role in wax or cutin deposition in the cell walls of expanding epidermal cells and certain secretory tissues. ; 27637 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLU . 27637 1 2 . ALA . 27637 1 3 . GLU . 27637 1 4 . PHE . 27637 1 5 . VAL . 27637 1 6 . ILE . 27637 1 7 . THR . 27637 1 8 . CYS . 27637 1 9 . GLY . 27637 1 10 . GLN . 27637 1 11 . VAL . 27637 1 12 . ALA . 27637 1 13 . SER . 27637 1 14 . SER . 27637 1 15 . VAL . 27637 1 16 . GLY . 27637 1 17 . SER . 27637 1 18 . CYS . 27637 1 19 . ILE . 27637 1 20 . GLY . 27637 1 21 . TYR . 27637 1 22 . LEU . 27637 1 23 . ARG . 27637 1 24 . GLY . 27637 1 25 . THR . 27637 1 26 . VAL . 27637 1 27 . PRO . 27637 1 28 . THR . 27637 1 29 . VAL . 27637 1 30 . PRO . 27637 1 31 . PRO . 27637 1 32 . SER . 27637 1 33 . CYS . 27637 1 34 . CYS . 27637 1 35 . ASN . 27637 1 36 . GLY . 27637 1 37 . VAL . 27637 1 38 . LYS . 27637 1 39 . SER . 27637 1 40 . LEU . 27637 1 41 . ASN . 27637 1 42 . LYS . 27637 1 43 . ALA . 27637 1 44 . ALA . 27637 1 45 . ALA . 27637 1 46 . THR . 27637 1 47 . THR . 27637 1 48 . ALA . 27637 1 49 . ASP . 27637 1 50 . ARG . 27637 1 51 . GLN . 27637 1 52 . ALA . 27637 1 53 . ALA . 27637 1 54 . CYS . 27637 1 55 . GLU . 27637 1 56 . CYS . 27637 1 57 . LEU . 27637 1 58 . LYS . 27637 1 59 . LYS . 27637 1 60 . THR . 27637 1 61 . SER . 27637 1 62 . GLY . 27637 1 63 . SER . 27637 1 64 . ILE . 27637 1 65 . PRO . 27637 1 66 . GLY . 27637 1 67 . LEU . 27637 1 68 . ASN . 27637 1 69 . PRO . 27637 1 70 . GLY . 27637 1 71 . LEU . 27637 1 72 . ALA . 27637 1 73 . ALA . 27637 1 74 . GLY . 27637 1 75 . LEU . 27637 1 76 . PRO . 27637 1 77 . GLY . 27637 1 78 . LYS . 27637 1 79 . CYS . 27637 1 80 . GLY . 27637 1 81 . VAL . 27637 1 82 . SER . 27637 1 83 . VAL . 27637 1 84 . PRO . 27637 1 85 . TYR . 27637 1 86 . LYS . 27637 1 87 . ILE . 27637 1 88 . SER . 27637 1 89 . THR . 27637 1 90 . SER . 27637 1 91 . THR . 27637 1 92 . ASN . 27637 1 93 . CYS . 27637 1 94 . LYS . 27637 1 95 . ALA . 27637 1 96 . VAL . 27637 1 97 . LYS . 27637 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLU 1 1 27637 1 . ALA 2 2 27637 1 . GLU 3 3 27637 1 . PHE 4 4 27637 1 . VAL 5 5 27637 1 . ILE 6 6 27637 1 . THR 7 7 27637 1 . CYS 8 8 27637 1 . GLY 9 9 27637 1 . GLN 10 10 27637 1 . VAL 11 11 27637 1 . ALA 12 12 27637 1 . SER 13 13 27637 1 . SER 14 14 27637 1 . VAL 15 15 27637 1 . GLY 16 16 27637 1 . SER 17 17 27637 1 . CYS 18 18 27637 1 . ILE 19 19 27637 1 . GLY 20 20 27637 1 . TYR 21 21 27637 1 . LEU 22 22 27637 1 . ARG 23 23 27637 1 . GLY 24 24 27637 1 . THR 25 25 27637 1 . VAL 26 26 27637 1 . PRO 27 27 27637 1 . THR 28 28 27637 1 . VAL 29 29 27637 1 . PRO 30 30 27637 1 . PRO 31 31 27637 1 . SER 32 32 27637 1 . CYS 33 33 27637 1 . CYS 34 34 27637 1 . ASN 35 35 27637 1 . GLY 36 36 27637 1 . VAL 37 37 27637 1 . LYS 38 38 27637 1 . SER 39 39 27637 1 . LEU 40 40 27637 1 . ASN 41 41 27637 1 . LYS 42 42 27637 1 . ALA 43 43 27637 1 . ALA 44 44 27637 1 . ALA 45 45 27637 1 . THR 46 46 27637 1 . THR 47 47 27637 1 . ALA 48 48 27637 1 . ASP 49 49 27637 1 . ARG 50 50 27637 1 . GLN 51 51 27637 1 . ALA 52 52 27637 1 . ALA 53 53 27637 1 . CYS 54 54 27637 1 . GLU 55 55 27637 1 . CYS 56 56 27637 1 . LEU 57 57 27637 1 . LYS 58 58 27637 1 . LYS 59 59 27637 1 . THR 60 60 27637 1 . SER 61 61 27637 1 . GLY 62 62 27637 1 . SER 63 63 27637 1 . ILE 64 64 27637 1 . PRO 65 65 27637 1 . GLY 66 66 27637 1 . LEU 67 67 27637 1 . ASN 68 68 27637 1 . PRO 69 69 27637 1 . GLY 70 70 27637 1 . LEU 71 71 27637 1 . ALA 72 72 27637 1 . ALA 73 73 27637 1 . GLY 74 74 27637 1 . LEU 75 75 27637 1 . PRO 76 76 27637 1 . GLY 77 77 27637 1 . LYS 78 78 27637 1 . CYS 79 79 27637 1 . GLY 80 80 27637 1 . VAL 81 81 27637 1 . SER 82 82 27637 1 . VAL 83 83 27637 1 . PRO 84 84 27637 1 . TYR 85 85 27637 1 . LYS 86 86 27637 1 . ILE 87 87 27637 1 . SER 88 88 27637 1 . THR 89 89 27637 1 . SER 90 90 27637 1 . THR 91 91 27637 1 . ASN 92 92 27637 1 . CYS 93 93 27637 1 . LYS 94 94 27637 1 . ALA 95 95 27637 1 . VAL 96 96 27637 1 . LYS 97 97 27637 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27637 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Jug_r_3 . 51240 organism . 'Juglans regia' 'English walnut' . . Eukaryota Viridiplantae Juglans regia . . . . . . . . . . . . . 27637 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27637 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Jug_r_3 . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris GS115 . . . . . 'pPICZaA-Jug r 3' . . . 27637 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27637 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Jug r 3' [U-15N] . . 1 $Jug_r_3 . . 0.25 0.2 0.3 mM . . . . 27637 1 2 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 27637 1 3 Nacl 'natural abundance' . . . . . . 0.1 . . M . . . . 27637 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27637 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Jug r 3' '[U-13C; U-15N]' . . 1 $Jug_r_3 . . 0.25 0.2 0.3 mM . . . . 27637 2 2 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 27637 2 3 Nacl 'natural abundance' . . . . . . 0.1 . . M . . . . 27637 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27637 _Sample_condition_list.ID 1 _Sample_condition_list.Details '20 mM sodium acetate + 0.1 M Nacl' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 120 . mM 27637 1 pH 5 . pH 27637 1 pressure 1 . atm 27637 1 temperature 298 . K 27637 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27637 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 27637 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27637 1 processing 27637 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27637 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27637 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27637 2 'data analysis' 27637 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27637 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27637 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 900 . . . 27637 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27637 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27637 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27637 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27637 1 4 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27637 1 5 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27637 1 6 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27637 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27637 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '13C dioxane methyl group pp 61.3 external NMR tube' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 dioxane 'methylene carbon' . . . . ppm 61.3 external indirect 0.251449530 . . . . . 27637 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27637 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27637 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_backbone_chemical_shift_oleate_-free_jug_r_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode backbone_chemical_shift_oleate_-free_jug_r_3 _Assigned_chem_shift_list.Entry_ID 27637 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'backbone chemical shifts of apo jug r 3 protein' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27637 1 4 '3D HNCACB' . . . 27637 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA H H 1 8.681 0.020 . 1 . . . . . 2 ALA H . 27637 1 2 . 1 1 2 2 ALA C C 13 174.398 0.3 . 1 . . . . . 2 ALA C . 27637 1 3 . 1 1 2 2 ALA CA C 13 49.817 0.3 . 1 . . . . . 2 ALA CA . 27637 1 4 . 1 1 2 2 ALA CB C 13 16.169 0.3 . 1 . . . . . 2 ALA CB . 27637 1 5 . 1 1 2 2 ALA N N 15 125.434 0.3 . 1 . . . . . 2 ALA N . 27637 1 6 . 1 1 3 3 GLU H H 1 8.414 0.020 . 1 . . . . . 3 GLU H . 27637 1 7 . 1 1 3 3 GLU C C 13 173.508 0.3 . 1 . . . . . 3 GLU C . 27637 1 8 . 1 1 3 3 GLU CA C 13 54.199 0.3 . 1 . . . . . 3 GLU CA . 27637 1 9 . 1 1 3 3 GLU CB C 13 27.272 0.3 . 1 . . . . . 3 GLU CB . 27637 1 10 . 1 1 3 3 GLU N N 15 120.369 0.3 . 1 . . . . . 3 GLU N . 27637 1 11 . 1 1 4 4 PHE H H 1 8.194 0.020 . 1 . . . . . 4 PHE H . 27637 1 12 . 1 1 4 4 PHE C C 13 172.345 0.3 . 1 . . . . . 4 PHE C . 27637 1 13 . 1 1 4 4 PHE CA C 13 54.919 0.3 . 1 . . . . . 4 PHE CA . 27637 1 14 . 1 1 4 4 PHE CB C 13 36.581 0.3 . 1 . . . . . 4 PHE CB . 27637 1 15 . 1 1 4 4 PHE N N 15 120.645 0.3 . 1 . . . . . 4 PHE N . 27637 1 16 . 1 1 5 5 VAL H H 1 7.808 0.020 . 1 . . . . . 5 VAL H . 27637 1 17 . 1 1 5 5 VAL C C 13 173.319 0.3 . 1 . . . . . 5 VAL C . 27637 1 18 . 1 1 5 5 VAL CA C 13 59.204 0.3 . 1 . . . . . 5 VAL CA . 27637 1 19 . 1 1 5 5 VAL N N 15 121.710 0.3 . 1 . . . . . 5 VAL N . 27637 1 20 . 1 1 6 6 ILE H H 1 8.015 0.020 . 1 . . . . . 6 ILE H . 27637 1 21 . 1 1 6 6 ILE C C 13 172.631 0.3 . 1 . . . . . 6 ILE C . 27637 1 22 . 1 1 6 6 ILE CA C 13 58.940 0.3 . 1 . . . . . 6 ILE CA . 27637 1 23 . 1 1 6 6 ILE CB C 13 34.920 0.3 . 1 . . . . . 6 ILE CB . 27637 1 24 . 1 1 6 6 ILE N N 15 124.165 0.3 . 1 . . . . . 6 ILE N . 27637 1 25 . 1 1 7 7 THR H H 1 7.685 0.020 . 1 . . . . . 7 THR H . 27637 1 26 . 1 1 7 7 THR CA C 13 57.670 0.3 . 1 . . . . . 7 THR CA . 27637 1 27 . 1 1 7 7 THR N N 15 114.806 0.3 . 1 . . . . . 7 THR N . 27637 1 28 . 1 1 12 12 ALA H H 1 8.372 0.020 . 1 . . . . . 12 ALA H . 27637 1 29 . 1 1 12 12 ALA CA C 13 52.430 0.3 . 1 . . . . . 12 ALA CA . 27637 1 30 . 1 1 12 12 ALA CB C 13 15.247 0.3 . 1 . . . . . 12 ALA CB . 27637 1 31 . 1 1 12 12 ALA N N 15 121.180 0.3 . 1 . . . . . 12 ALA N . 27637 1 32 . 1 1 13 13 SER H H 1 7.920 0.020 . 1 . . . . . 13 SER H . 27637 1 33 . 1 1 13 13 SER C C 13 174.694 0.3 . 1 . . . . . 13 SER C . 27637 1 34 . 1 1 13 13 SER CA C 13 58.345 0.3 . 1 . . . . . 13 SER CA . 27637 1 35 . 1 1 13 13 SER CB C 13 60.031 0.3 . 1 . . . . . 13 SER CB . 27637 1 36 . 1 1 13 13 SER N N 15 112.175 0.3 . 1 . . . . . 13 SER N . 27637 1 37 . 1 1 14 14 SER H H 1 7.957 0.020 . 1 . . . . . 14 SER H . 27637 1 38 . 1 1 14 14 SER C C 13 173.359 0.3 . 1 . . . . . 14 SER C . 27637 1 39 . 1 1 14 14 SER CA C 13 59.659 0.3 . 1 . . . . . 14 SER CA . 27637 1 40 . 1 1 14 14 SER CB C 13 60.249 0.3 . 1 . . . . . 14 SER CB . 27637 1 41 . 1 1 14 14 SER N N 15 118.001 0.3 . 1 . . . . . 14 SER N . 27637 1 42 . 1 1 17 17 SER H H 1 8.455 0.020 . 1 . . . . . 17 SER H . 27637 1 43 . 1 1 17 17 SER C C 13 172.672 0.3 . 1 . . . . . 17 SER C . 27637 1 44 . 1 1 17 17 SER CA C 13 57.165 0.3 . 1 . . . . . 17 SER CA . 27637 1 45 . 1 1 17 17 SER N N 15 114.496 0.3 . 1 . . . . . 17 SER N . 27637 1 46 . 1 1 18 18 CYS H H 1 8.428 0.020 . 1 . . . . . 18 CYS H . 27637 1 47 . 1 1 18 18 CYS C C 13 172.699 0.3 . 1 . . . . . 18 CYS C . 27637 1 48 . 1 1 18 18 CYS CA C 13 51.654 0.3 . 1 . . . . . 18 CYS CA . 27637 1 49 . 1 1 18 18 CYS CB C 13 39.941 0.3 . 1 . . . . . 18 CYS CB . 27637 1 50 . 1 1 18 18 CYS N N 15 117.594 0.3 . 1 . . . . . 18 CYS N . 27637 1 51 . 1 1 19 19 ILE H H 1 7.316 0.020 . 1 . . . . . 19 ILE H . 27637 1 52 . 1 1 19 19 ILE C C 13 173.548 0.3 . 1 . . . . . 19 ILE C . 27637 1 53 . 1 1 19 19 ILE CA C 13 63.122 0.3 . 1 . . . . . 19 ILE CA . 27637 1 54 . 1 1 19 19 ILE CB C 13 33.543 0.3 . 1 . . . . . 19 ILE CB . 27637 1 55 . 1 1 19 19 ILE N N 15 118.738 0.3 . 1 . . . . . 19 ILE N . 27637 1 56 . 1 1 20 20 GLY H H 1 8.379 0.020 . 1 . . . . . 20 GLY H . 27637 1 57 . 1 1 20 20 GLY C C 13 173.993 0.3 . 1 . . . . . 20 GLY C . 27637 1 58 . 1 1 20 20 GLY CA C 13 44.848 0.3 . 1 . . . . . 20 GLY CA . 27637 1 59 . 1 1 20 20 GLY N N 15 108.006 0.3 . 1 . . . . . 20 GLY N . 27637 1 60 . 1 1 21 21 TYR H H 1 8.671 0.020 . 1 . . . . . 21 TYR H . 27637 1 61 . 1 1 21 21 TYR C C 13 175.557 0.3 . 1 . . . . . 21 TYR C . 27637 1 62 . 1 1 21 21 TYR CA C 13 58.580 0.3 . 1 . . . . . 21 TYR CA . 27637 1 63 . 1 1 21 21 TYR CB C 13 35.007 0.3 . 1 . . . . . 21 TYR CB . 27637 1 64 . 1 1 21 21 TYR N N 15 124.169 0.3 . 1 . . . . . 21 TYR N . 27637 1 65 . 1 1 22 22 LEU H H 1 8.170 0.020 . 1 . . . . . 22 LEU H . 27637 1 66 . 1 1 22 22 LEU C C 13 174.236 0.3 . 1 . . . . . 22 LEU C . 27637 1 67 . 1 1 22 22 LEU CA C 13 54.435 0.3 . 1 . . . . . 22 LEU CA . 27637 1 68 . 1 1 22 22 LEU CB C 13 39.250 0.3 . 1 . . . . . 22 LEU CB . 27637 1 69 . 1 1 22 22 LEU N N 15 118.332 0.3 . 1 . . . . . 22 LEU N . 27637 1 70 . 1 1 23 23 ARG H H 1 7.883 0.020 . 1 . . . . . 23 ARG H . 27637 1 71 . 1 1 23 23 ARG C C 13 174.455 0.3 . 1 . . . . . 23 ARG C . 27637 1 72 . 1 1 23 23 ARG CA C 13 53.414 0.3 . 1 . . . . . 23 ARG CA . 27637 1 73 . 1 1 23 23 ARG CB C 13 28.623 0.3 . 1 . . . . . 23 ARG CB . 27637 1 74 . 1 1 23 23 ARG N N 15 115.060 0.3 . 1 . . . . . 23 ARG N . 27637 1 75 . 1 1 24 24 GLY H H 1 7.845 0.020 . 1 . . . . . 24 GLY H . 27637 1 76 . 1 1 24 24 GLY C C 13 173.063 0.3 . 1 . . . . . 24 GLY C . 27637 1 77 . 1 1 24 24 GLY CA C 13 42.557 0.3 . 1 . . . . . 24 GLY CA . 27637 1 78 . 1 1 24 24 GLY N N 15 107.798 0.3 . 1 . . . . . 24 GLY N . 27637 1 79 . 1 1 25 25 THR H H 1 8.136 0.020 . 1 . . . . . 25 THR H . 27637 1 80 . 1 1 25 25 THR C C 13 171.566 0.3 . 1 . . . . . 25 THR C . 27637 1 81 . 1 1 25 25 THR CA C 13 60.615 0.3 . 1 . . . . . 25 THR CA . 27637 1 82 . 1 1 25 25 THR CB C 13 66.173 0.3 . 1 . . . . . 25 THR CB . 27637 1 83 . 1 1 25 25 THR N N 15 111.722 0.3 . 1 . . . . . 25 THR N . 27637 1 84 . 1 1 26 26 VAL H H 1 6.797 0.020 . 1 . . . . . 26 VAL H . 27637 1 85 . 1 1 26 26 VAL C C 13 173.009 0.3 . 1 . . . . . 26 VAL C . 27637 1 86 . 1 1 26 26 VAL CA C 13 55.345 0.3 . 1 . . . . . 26 VAL CA . 27637 1 87 . 1 1 26 26 VAL CB C 13 31.449 0.3 . 1 . . . . . 26 VAL CB . 27637 1 88 . 1 1 26 26 VAL N N 15 116.392 0.3 . 1 . . . . . 26 VAL N . 27637 1 89 . 1 1 28 28 THR H H 1 7.037 0.020 . 1 . . . . . 28 THR H . 27637 1 90 . 1 1 28 28 THR C C 13 170.339 0.3 . 1 . . . . . 28 THR C . 27637 1 91 . 1 1 28 28 THR CA C 13 56.398 0.3 . 1 . . . . . 28 THR CA . 27637 1 92 . 1 1 28 28 THR CB C 13 68.126 0.3 . 1 . . . . . 28 THR CB . 27637 1 93 . 1 1 28 28 THR N N 15 110.196 0.3 . 1 . . . . . 28 THR N . 27637 1 94 . 1 1 29 29 VAL H H 1 8.295 0.020 . 1 . . . . . 29 VAL H . 27637 1 95 . 1 1 29 29 VAL C C 13 171.324 0.3 . 1 . . . . . 29 VAL C . 27637 1 96 . 1 1 29 29 VAL CA C 13 57.045 0.3 . 1 . . . . . 29 VAL CA . 27637 1 97 . 1 1 29 29 VAL CB C 13 29.085 0.3 . 1 . . . . . 29 VAL CB . 27637 1 98 . 1 1 29 29 VAL N N 15 124.813 0.3 . 1 . . . . . 29 VAL N . 27637 1 99 . 1 1 32 32 SER H H 1 8.436 0.020 . 1 . . . . . 32 SER H . 27637 1 100 . 1 1 32 32 SER C C 13 174.357 0.3 . 1 . . . . . 32 SER C . 27637 1 101 . 1 1 32 32 SER CA C 13 58.177 0.3 . 1 . . . . . 32 SER CA . 27637 1 102 . 1 1 32 32 SER CB C 13 59.026 0.3 . 1 . . . . . 32 SER CB . 27637 1 103 . 1 1 32 32 SER N N 15 110.697 0.3 . 1 . . . . . 32 SER N . 27637 1 104 . 1 1 33 33 CYS H H 1 7.486 0.020 . 1 . . . . . 33 CYS H . 27637 1 105 . 1 1 33 33 CYS C C 13 172.861 0.3 . 1 . . . . . 33 CYS C . 27637 1 106 . 1 1 33 33 CYS CA C 13 55.862 0.3 . 1 . . . . . 33 CYS CA . 27637 1 107 . 1 1 33 33 CYS CB C 13 35.904 0.3 . 1 . . . . . 33 CYS CB . 27637 1 108 . 1 1 33 33 CYS N N 15 122.236 0.3 . 1 . . . . . 33 CYS N . 27637 1 109 . 1 1 34 34 CYS H H 1 6.960 0.020 . 1 . . . . . 34 CYS H . 27637 1 110 . 1 1 34 34 CYS C C 13 174.735 0.3 . 1 . . . . . 34 CYS C . 27637 1 111 . 1 1 34 34 CYS CA C 13 51.862 0.3 . 1 . . . . . 34 CYS CA . 27637 1 112 . 1 1 34 34 CYS N N 15 116.047 0.3 . 1 . . . . . 34 CYS N . 27637 1 113 . 1 1 35 35 ASN H H 1 8.808 0.020 . 1 . . . . . 35 ASN H . 27637 1 114 . 1 1 35 35 ASN C C 13 175.503 0.3 . 1 . . . . . 35 ASN C . 27637 1 115 . 1 1 35 35 ASN CA C 13 53.527 0.3 . 1 . . . . . 35 ASN CA . 27637 1 116 . 1 1 35 35 ASN CB C 13 34.704 0.3 . 1 . . . . . 35 ASN CB . 27637 1 117 . 1 1 35 35 ASN N N 15 119.232 0.3 . 1 . . . . . 35 ASN N . 27637 1 118 . 1 1 36 36 GLY H H 1 7.881 0.020 . 1 . . . . . 36 GLY H . 27637 1 119 . 1 1 36 36 GLY C C 13 173.090 0.3 . 1 . . . . . 36 GLY C . 27637 1 120 . 1 1 36 36 GLY CA C 13 44.660 0.3 . 1 . . . . . 36 GLY CA . 27637 1 121 . 1 1 36 36 GLY N N 15 111.029 0.3 . 1 . . . . . 36 GLY N . 27637 1 122 . 1 1 37 37 VAL H H 1 8.252 0.020 . 1 . . . . . 37 VAL H . 27637 1 123 . 1 1 37 37 VAL C C 13 175.382 0.3 . 1 . . . . . 37 VAL C . 27637 1 124 . 1 1 37 37 VAL CA C 13 64.243 0.3 . 1 . . . . . 37 VAL CA . 27637 1 125 . 1 1 37 37 VAL CB C 13 28.715 0.3 . 1 . . . . . 37 VAL CB . 27637 1 126 . 1 1 37 37 VAL N N 15 122.130 0.3 . 1 . . . . . 37 VAL N . 27637 1 127 . 1 1 38 38 LYS H H 1 8.395 0.020 . 1 . . . . . 38 LYS H . 27637 1 128 . 1 1 38 38 LYS C C 13 176.770 0.3 . 1 . . . . . 38 LYS C . 27637 1 129 . 1 1 38 38 LYS CA C 13 57.637 0.3 . 1 . . . . . 38 LYS CA . 27637 1 130 . 1 1 38 38 LYS CB C 13 29.612 0.3 . 1 . . . . . 38 LYS CB . 27637 1 131 . 1 1 38 38 LYS N N 15 119.265 0.3 . 1 . . . . . 38 LYS N . 27637 1 132 . 1 1 39 39 SER H H 1 8.184 0.020 . 1 . . . . . 39 SER H . 27637 1 133 . 1 1 39 39 SER C C 13 173.885 0.3 . 1 . . . . . 39 SER C . 27637 1 134 . 1 1 39 39 SER CA C 13 59.041 0.3 . 1 . . . . . 39 SER CA . 27637 1 135 . 1 1 39 39 SER CB C 13 59.866 0.3 . 1 . . . . . 39 SER CB . 27637 1 136 . 1 1 39 39 SER N N 15 115.697 0.3 . 1 . . . . . 39 SER N . 27637 1 137 . 1 1 40 40 LEU H H 1 7.987 0.020 . 1 . . . . . 40 LEU H . 27637 1 138 . 1 1 40 40 LEU CA C 13 54.566 0.3 . 1 . . . . . 40 LEU CA . 27637 1 139 . 1 1 40 40 LEU N N 15 122.982 0.3 . 1 . . . . . 40 LEU N . 27637 1 140 . 1 1 41 41 ASN H H 1 7.717 0.020 . 1 . . . . . 41 ASN H . 27637 1 141 . 1 1 41 41 ASN C C 13 173.885 0.3 . 1 . . . . . 41 ASN C . 27637 1 142 . 1 1 41 41 ASN CA C 13 52.388 0.3 . 1 . . . . . 41 ASN CA . 27637 1 143 . 1 1 41 41 ASN CB C 13 36.732 0.3 . 1 . . . . . 41 ASN CB . 27637 1 144 . 1 1 41 41 ASN N N 15 116.116 0.3 . 1 . . . . . 41 ASN N . 27637 1 145 . 1 1 42 42 LYS H H 1 7.711 0.020 . 1 . . . . . 42 LYS H . 27637 1 146 . 1 1 42 42 LYS C C 13 174.869 0.3 . 1 . . . . . 42 LYS C . 27637 1 147 . 1 1 42 42 LYS CA C 13 55.041 0.3 . 1 . . . . . 42 LYS CA . 27637 1 148 . 1 1 42 42 LYS CB C 13 29.846 0.3 . 1 . . . . . 42 LYS CB . 27637 1 149 . 1 1 42 42 LYS N N 15 118.278 0.3 . 1 . . . . . 42 LYS N . 27637 1 150 . 1 1 43 43 ALA H H 1 7.868 0.020 . 1 . . . . . 43 ALA H . 27637 1 151 . 1 1 43 43 ALA C C 13 175.190 0.3 . 1 . . . . . 43 ALA C . 27637 1 152 . 1 1 43 43 ALA CA C 13 50.727 0.3 . 1 . . . . . 43 ALA CA . 27637 1 153 . 1 1 43 43 ALA CB C 13 15.787 0.3 . 1 . . . . . 43 ALA CB . 27637 1 154 . 1 1 43 43 ALA N N 15 120.543 0.3 . 1 . . . . . 43 ALA N . 27637 1 155 . 1 1 44 44 ALA H H 1 7.489 0.020 . 1 . . . . . 44 ALA H . 27637 1 156 . 1 1 44 44 ALA C C 13 172.807 0.3 . 1 . . . . . 44 ALA C . 27637 1 157 . 1 1 44 44 ALA CA C 13 48.426 0.3 . 1 . . . . . 44 ALA CA . 27637 1 158 . 1 1 44 44 ALA CB C 13 14.231 0.3 . 1 . . . . . 44 ALA CB . 27637 1 159 . 1 1 44 44 ALA N N 15 119.972 0.3 . 1 . . . . . 44 ALA N . 27637 1 160 . 1 1 45 45 ALA H H 1 8.193 0.020 . 1 . . . . . 45 ALA H . 27637 1 161 . 1 1 45 45 ALA C C 13 175.287 0.3 . 1 . . . . . 45 ALA C . 27637 1 162 . 1 1 45 45 ALA CA C 13 50.660 0.3 . 1 . . . . . 45 ALA CA . 27637 1 163 . 1 1 45 45 ALA CB C 13 17.642 0.3 . 1 . . . . . 45 ALA CB . 27637 1 164 . 1 1 45 45 ALA N N 15 126.148 0.3 . 1 . . . . . 45 ALA N . 27637 1 165 . 1 1 46 46 THR H H 1 8.022 0.020 . 1 . . . . . 46 THR H . 27637 1 166 . 1 1 46 46 THR C C 13 172.766 0.3 . 1 . . . . . 46 THR C . 27637 1 167 . 1 1 46 46 THR CA C 13 56.792 0.3 . 1 . . . . . 46 THR CA . 27637 1 168 . 1 1 46 46 THR CB C 13 70.034 0.3 . 1 . . . . . 46 THR CB . 27637 1 169 . 1 1 46 46 THR N N 15 108.645 0.3 . 1 . . . . . 46 THR N . 27637 1 170 . 1 1 47 47 THR H H 1 8.802 0.020 . 1 . . . . . 47 THR H . 27637 1 171 . 1 1 47 47 THR C C 13 173.012 0.3 . 1 . . . . . 47 THR C . 27637 1 172 . 1 1 47 47 THR CA C 13 65.126 0.3 . 1 . . . . . 47 THR CA . 27637 1 173 . 1 1 47 47 THR CB C 13 66.232 0.3 . 1 . . . . . 47 THR CB . 27637 1 174 . 1 1 47 47 THR N N 15 119.703 0.3 . 1 . . . . . 47 THR N . 27637 1 175 . 1 1 48 48 ALA H H 1 8.412 0.020 . 1 . . . . . 48 ALA H . 27637 1 176 . 1 1 48 48 ALA C C 13 178.213 0.3 . 1 . . . . . 48 ALA C . 27637 1 177 . 1 1 48 48 ALA CA C 13 52.636 0.3 . 1 . . . . . 48 ALA CA . 27637 1 178 . 1 1 48 48 ALA CB C 13 15.253 0.3 . 1 . . . . . 48 ALA CB . 27637 1 179 . 1 1 48 48 ALA N N 15 121.667 0.3 . 1 . . . . . 48 ALA N . 27637 1 180 . 1 1 49 49 ASP H H 1 7.812 0.020 . 1 . . . . . 49 ASP H . 27637 1 181 . 1 1 49 49 ASP C C 13 175.854 0.3 . 1 . . . . . 49 ASP C . 27637 1 182 . 1 1 49 49 ASP CA C 13 54.766 0.3 . 1 . . . . . 49 ASP CA . 27637 1 183 . 1 1 49 49 ASP CB C 13 39.132 0.3 . 1 . . . . . 49 ASP CB . 27637 1 184 . 1 1 49 49 ASP N N 15 117.986 0.3 . 1 . . . . . 49 ASP N . 27637 1 185 . 1 1 50 50 ARG H H 1 8.242 0.020 . 1 . . . . . 50 ARG H . 27637 1 186 . 1 1 50 50 ARG C C 13 175.988 0.3 . 1 . . . . . 50 ARG C . 27637 1 187 . 1 1 50 50 ARG CA C 13 57.880 0.3 . 1 . . . . . 50 ARG CA . 27637 1 188 . 1 1 50 50 ARG CB C 13 28.898 0.3 . 1 . . . . . 50 ARG CB . 27637 1 189 . 1 1 50 50 ARG N N 15 120.666 0.3 . 1 . . . . . 50 ARG N . 27637 1 190 . 1 1 51 51 GLN H H 1 8.547 0.020 . 1 . . . . . 51 GLN H . 27637 1 191 . 1 1 51 51 GLN C C 13 175.503 0.3 . 1 . . . . . 51 GLN C . 27637 1 192 . 1 1 51 51 GLN CA C 13 57.458 0.3 . 1 . . . . . 51 GLN CA . 27637 1 193 . 1 1 51 51 GLN CB C 13 24.126 0.3 . 1 . . . . . 51 GLN CB . 27637 1 194 . 1 1 51 51 GLN N N 15 118.080 0.3 . 1 . . . . . 51 GLN N . 27637 1 195 . 1 1 52 52 ALA H H 1 7.879 0.020 . 1 . . . . . 52 ALA H . 27637 1 196 . 1 1 52 52 ALA C C 13 177.701 0.3 . 1 . . . . . 52 ALA C . 27637 1 197 . 1 1 52 52 ALA CA C 13 52.248 0.3 . 1 . . . . . 52 ALA CA . 27637 1 198 . 1 1 52 52 ALA CB C 13 15.379 0.3 . 1 . . . . . 52 ALA CB . 27637 1 199 . 1 1 52 52 ALA N N 15 121.183 0.3 . 1 . . . . . 52 ALA N . 27637 1 200 . 1 1 53 53 ALA H H 1 8.392 0.020 . 1 . . . . . 53 ALA H . 27637 1 201 . 1 1 53 53 ALA C C 13 175.624 0.3 . 1 . . . . . 53 ALA C . 27637 1 202 . 1 1 53 53 ALA CA C 13 53.040 0.3 . 1 . . . . . 53 ALA CA . 27637 1 203 . 1 1 53 53 ALA N N 15 121.806 0.3 . 1 . . . . . 53 ALA N . 27637 1 204 . 1 1 54 54 CYS H H 1 7.764 0.020 . 1 . . . . . 54 CYS H . 27637 1 205 . 1 1 54 54 CYS C C 13 173.885 0.3 . 1 . . . . . 54 CYS C . 27637 1 206 . 1 1 54 54 CYS CA C 13 57.621 0.3 . 1 . . . . . 54 CYS CA . 27637 1 207 . 1 1 54 54 CYS CB C 13 30.921 0.3 . 1 . . . . . 54 CYS CB . 27637 1 208 . 1 1 54 54 CYS N N 15 117.020 0.3 . 1 . . . . . 54 CYS N . 27637 1 209 . 1 1 55 55 GLU H H 1 8.308 0.020 . 1 . . . . . 55 GLU H . 27637 1 210 . 1 1 55 55 GLU C C 13 177.512 0.3 . 1 . . . . . 55 GLU C . 27637 1 211 . 1 1 55 55 GLU CA C 13 56.297 0.3 . 1 . . . . . 55 GLU CA . 27637 1 212 . 1 1 55 55 GLU CB C 13 26.088 0.3 . 1 . . . . . 55 GLU CB . 27637 1 213 . 1 1 55 55 GLU N N 15 122.124 0.3 . 1 . . . . . 55 GLU N . 27637 1 214 . 1 1 56 56 CYS H H 1 8.413 0.020 . 1 . . . . . 56 CYS H . 27637 1 215 . 1 1 56 56 CYS C C 13 175.557 0.3 . 1 . . . . . 56 CYS C . 27637 1 216 . 1 1 56 56 CYS CA C 13 54.721 0.3 . 1 . . . . . 56 CYS CA . 27637 1 217 . 1 1 56 56 CYS CB C 13 34.632 0.3 . 1 . . . . . 56 CYS CB . 27637 1 218 . 1 1 56 56 CYS N N 15 118.382 0.3 . 1 . . . . . 56 CYS N . 27637 1 219 . 1 1 57 57 LEU H H 1 8.566 0.020 . 1 . . . . . 57 LEU H . 27637 1 220 . 1 1 57 57 LEU C C 13 176.150 0.3 . 1 . . . . . 57 LEU C . 27637 1 221 . 1 1 57 57 LEU CA C 13 55.412 0.3 . 1 . . . . . 57 LEU CA . 27637 1 222 . 1 1 57 57 LEU CB C 13 38.360 0.3 . 1 . . . . . 57 LEU CB . 27637 1 223 . 1 1 57 57 LEU N N 15 123.426 0.3 . 1 . . . . . 57 LEU N . 27637 1 224 . 1 1 58 58 LYS H H 1 8.641 0.020 . 1 . . . . . 58 LYS H . 27637 1 225 . 1 1 58 58 LYS CA C 13 57.030 0.3 . 1 . . . . . 58 LYS CA . 27637 1 226 . 1 1 58 58 LYS CB C 13 30.670 0.3 . 1 . . . . . 58 LYS CB . 27637 1 227 . 1 1 58 58 LYS N N 15 125.472 0.3 . 1 . . . . . 58 LYS N . 27637 1 228 . 1 1 59 59 LYS H H 1 7.856 0.020 . 1 . . . . . 59 LYS H . 27637 1 229 . 1 1 59 59 LYS C C 13 177.606 0.3 . 1 . . . . . 59 LYS C . 27637 1 230 . 1 1 59 59 LYS CA C 13 56.263 0.3 . 1 . . . . . 59 LYS CA . 27637 1 231 . 1 1 59 59 LYS CB C 13 29.220 0.3 . 1 . . . . . 59 LYS CB . 27637 1 232 . 1 1 59 59 LYS N N 15 119.360 0.3 . 1 . . . . . 59 LYS N . 27637 1 233 . 1 1 60 60 THR H H 1 8.371 0.020 . 1 . . . . . 60 THR H . 27637 1 234 . 1 1 60 60 THR CA C 13 64.614 0.3 . 1 . . . . . 60 THR CA . 27637 1 235 . 1 1 60 60 THR CB C 13 65.690 0.3 . 1 . . . . . 60 THR CB . 27637 1 236 . 1 1 60 60 THR N N 15 117.891 0.3 . 1 . . . . . 60 THR N . 27637 1 237 . 1 1 61 61 SER H H 1 8.150 0.020 . 1 . . . . . 61 SER H . 27637 1 238 . 1 1 61 61 SER C C 13 172.433 0.3 . 1 . . . . . 61 SER C . 27637 1 239 . 1 1 61 61 SER CA C 13 59.964 0.3 . 1 . . . . . 61 SER CA . 27637 1 240 . 1 1 61 61 SER CB C 13 60.405 0.3 . 1 . . . . . 61 SER CB . 27637 1 241 . 1 1 61 61 SER N N 15 115.979 0.3 . 1 . . . . . 61 SER N . 27637 1 242 . 1 1 62 62 GLY H H 1 7.493 0.020 . 1 . . . . . 62 GLY H . 27637 1 243 . 1 1 62 62 GLY C C 13 171.661 0.3 . 1 . . . . . 62 GLY C . 27637 1 244 . 1 1 62 62 GLY CA C 13 42.853 0.3 . 1 . . . . . 62 GLY CA . 27637 1 245 . 1 1 62 62 GLY N N 15 106.149 0.3 . 1 . . . . . 62 GLY N . 27637 1 246 . 1 1 63 63 SER H H 1 7.585 0.020 . 1 . . . . . 63 SER H . 27637 1 247 . 1 1 63 63 SER C C 13 171.081 0.3 . 1 . . . . . 63 SER C . 27637 1 248 . 1 1 63 63 SER CA C 13 56.178 0.3 . 1 . . . . . 63 SER CA . 27637 1 249 . 1 1 63 63 SER CB C 13 61.665 0.3 . 1 . . . . . 63 SER CB . 27637 1 250 . 1 1 63 63 SER N N 15 113.937 0.3 . 1 . . . . . 63 SER N . 27637 1 251 . 1 1 64 64 ILE H H 1 7.101 0.020 . 1 . . . . . 64 ILE H . 27637 1 252 . 1 1 64 64 ILE C C 13 170.838 0.3 . 1 . . . . . 64 ILE C . 27637 1 253 . 1 1 64 64 ILE CA C 13 55.597 0.3 . 1 . . . . . 64 ILE CA . 27637 1 254 . 1 1 64 64 ILE CB C 13 35.962 0.3 . 1 . . . . . 64 ILE CB . 27637 1 255 . 1 1 64 64 ILE N N 15 122.882 0.3 . 1 . . . . . 64 ILE N . 27637 1 256 . 1 1 66 66 GLY H H 1 8.825 0.020 . 1 . . . . . 66 GLY H . 27637 1 257 . 1 1 66 66 GLY C C 13 171.661 0.3 . 1 . . . . . 66 GLY C . 27637 1 258 . 1 1 66 66 GLY CA C 13 42.971 0.3 . 1 . . . . . 66 GLY CA . 27637 1 259 . 1 1 66 66 GLY N N 15 110.812 0.3 . 1 . . . . . 66 GLY N . 27637 1 260 . 1 1 67 67 LEU H H 1 7.228 0.020 . 1 . . . . . 67 LEU H . 27637 1 261 . 1 1 67 67 LEU C C 13 173.373 0.3 . 1 . . . . . 67 LEU C . 27637 1 262 . 1 1 67 67 LEU CA C 13 53.415 0.3 . 1 . . . . . 67 LEU CA . 27637 1 263 . 1 1 67 67 LEU CB C 13 39.091 0.3 . 1 . . . . . 67 LEU CB . 27637 1 264 . 1 1 67 67 LEU N N 15 119.706 0.3 . 1 . . . . . 67 LEU N . 27637 1 265 . 1 1 68 68 ASN H H 1 8.616 0.020 . 1 . . . . . 68 ASN H . 27637 1 266 . 1 1 68 68 ASN C C 13 171.297 0.3 . 1 . . . . . 68 ASN C . 27637 1 267 . 1 1 68 68 ASN CA C 13 48.096 0.3 . 1 . . . . . 68 ASN CA . 27637 1 268 . 1 1 68 68 ASN CB C 13 36.562 0.3 . 1 . . . . . 68 ASN CB . 27637 1 269 . 1 1 68 68 ASN N N 15 127.589 0.3 . 1 . . . . . 68 ASN N . 27637 1 270 . 1 1 70 70 GLY H H 1 8.290 0.020 . 1 . . . . . 70 GLY H . 27637 1 271 . 1 1 70 70 GLY C C 13 174.586 0.3 . 1 . . . . . 70 GLY C . 27637 1 272 . 1 1 70 70 GLY CA C 13 44.115 0.3 . 1 . . . . . 70 GLY CA . 27637 1 273 . 1 1 70 70 GLY N N 15 108.593 0.3 . 1 . . . . . 70 GLY N . 27637 1 274 . 1 1 71 71 LEU H H 1 7.672 0.020 . 1 . . . . . 71 LEU H . 27637 1 275 . 1 1 71 71 LEU C C 13 177.930 0.3 . 1 . . . . . 71 LEU C . 27637 1 276 . 1 1 71 71 LEU CA C 13 53.819 0.3 . 1 . . . . . 71 LEU CA . 27637 1 277 . 1 1 71 71 LEU CB C 13 38.128 0.3 . 1 . . . . . 71 LEU CB . 27637 1 278 . 1 1 71 71 LEU N N 15 121.996 0.3 . 1 . . . . . 71 LEU N . 27637 1 279 . 1 1 72 72 ALA H H 1 7.717 0.020 . 1 . . . . . 72 ALA H . 27637 1 280 . 1 1 72 72 ALA C C 13 175.854 0.3 . 1 . . . . . 72 ALA C . 27637 1 281 . 1 1 72 72 ALA CA C 13 52.623 0.3 . 1 . . . . . 72 ALA CA . 27637 1 282 . 1 1 72 72 ALA CB C 13 14.841 0.3 . 1 . . . . . 72 ALA CB . 27637 1 283 . 1 1 72 72 ALA N N 15 121.112 0.3 . 1 . . . . . 72 ALA N . 27637 1 284 . 1 1 73 73 ALA H H 1 7.941 0.020 . 1 . . . . . 73 ALA H . 27637 1 285 . 1 1 73 73 ALA C C 13 177.849 0.3 . 1 . . . . . 73 ALA C . 27637 1 286 . 1 1 73 73 ALA CA C 13 51.676 0.3 . 1 . . . . . 73 ALA CA . 27637 1 287 . 1 1 73 73 ALA CB C 13 15.080 0.3 . 1 . . . . . 73 ALA CB . 27637 1 288 . 1 1 73 73 ALA N N 15 117.432 0.3 . 1 . . . . . 73 ALA N . 27637 1 289 . 1 1 74 74 GLY H H 1 7.581 0.020 . 1 . . . . . 74 GLY H . 27637 1 290 . 1 1 74 74 GLY C C 13 171.849 0.3 . 1 . . . . . 74 GLY C . 27637 1 291 . 1 1 74 74 GLY CA C 13 42.205 0.3 . 1 . . . . . 74 GLY CA . 27637 1 292 . 1 1 74 74 GLY N N 15 101.662 0.3 . 1 . . . . . 74 GLY N . 27637 1 293 . 1 1 75 75 LEU H H 1 7.220 0.020 . 1 . . . . . 75 LEU H . 27637 1 294 . 1 1 75 75 LEU C C 13 171.283 0.3 . 1 . . . . . 75 LEU C . 27637 1 295 . 1 1 75 75 LEU CA C 13 57.047 0.3 . 1 . . . . . 75 LEU CA . 27637 1 296 . 1 1 75 75 LEU CB C 13 36.989 0.3 . 1 . . . . . 75 LEU CB . 27637 1 297 . 1 1 75 75 LEU N N 15 121.896 0.3 . 1 . . . . . 75 LEU N . 27637 1 298 . 1 1 77 77 GLY H H 1 8.205 0.020 . 1 . . . . . 77 GLY H . 27637 1 299 . 1 1 77 77 GLY C C 13 175.341 0.3 . 1 . . . . . 77 GLY C . 27637 1 300 . 1 1 77 77 GLY CA C 13 44.299 0.3 . 1 . . . . . 77 GLY CA . 27637 1 301 . 1 1 77 77 GLY N N 15 105.224 0.3 . 1 . . . . . 77 GLY N . 27637 1 302 . 1 1 78 78 LYS H H 1 8.108 0.020 . 1 . . . . . 78 LYS H . 27637 1 303 . 1 1 78 78 LYS C C 13 176.245 0.3 . 1 . . . . . 78 LYS C . 27637 1 304 . 1 1 78 78 LYS CA C 13 54.864 0.3 . 1 . . . . . 78 LYS CA . 27637 1 305 . 1 1 78 78 LYS CB C 13 28.974 0.3 . 1 . . . . . 78 LYS CB . 27637 1 306 . 1 1 78 78 LYS N N 15 122.240 0.3 . 1 . . . . . 78 LYS N . 27637 1 307 . 1 1 79 79 CYS H H 1 7.752 0.020 . 1 . . . . . 79 CYS H . 27637 1 308 . 1 1 79 79 CYS C C 13 172.186 0.3 . 1 . . . . . 79 CYS C . 27637 1 309 . 1 1 79 79 CYS CA C 13 50.442 0.3 . 1 . . . . . 79 CYS CA . 27637 1 310 . 1 1 79 79 CYS CB C 13 33.464 0.3 . 1 . . . . . 79 CYS CB . 27637 1 311 . 1 1 79 79 CYS N N 15 114.466 0.3 . 1 . . . . . 79 CYS N . 27637 1 312 . 1 1 80 80 GLY H H 1 7.904 0.020 . 1 . . . . . 80 GLY H . 27637 1 313 . 1 1 80 80 GLY C C 13 171.526 0.3 . 1 . . . . . 80 GLY C . 27637 1 314 . 1 1 80 80 GLY CA C 13 43.817 0.3 . 1 . . . . . 80 GLY CA . 27637 1 315 . 1 1 80 80 GLY N N 15 110.192 0.3 . 1 . . . . . 80 GLY N . 27637 1 316 . 1 1 81 81 VAL H H 1 7.990 0.020 . 1 . . . . . 81 VAL H . 27637 1 317 . 1 1 81 81 VAL C C 13 171.485 0.3 . 1 . . . . . 81 VAL C . 27637 1 318 . 1 1 81 81 VAL CA C 13 57.165 0.3 . 1 . . . . . 81 VAL CA . 27637 1 319 . 1 1 81 81 VAL CB C 13 31.771 0.3 . 1 . . . . . 81 VAL CB . 27637 1 320 . 1 1 81 81 VAL N N 15 117.758 0.3 . 1 . . . . . 81 VAL N . 27637 1 321 . 1 1 82 82 SER H H 1 8.378 0.020 . 1 . . . . . 82 SER H . 27637 1 322 . 1 1 82 82 SER C C 13 171.013 0.3 . 1 . . . . . 82 SER C . 27637 1 323 . 1 1 82 82 SER CA C 13 54.013 0.3 . 1 . . . . . 82 SER CA . 27637 1 324 . 1 1 82 82 SER CB C 13 60.086 0.3 . 1 . . . . . 82 SER CB . 27637 1 325 . 1 1 82 82 SER N N 15 120.684 0.3 . 1 . . . . . 82 SER N . 27637 1 326 . 1 1 83 83 VAL H H 1 7.921 0.020 . 1 . . . . . 83 VAL H . 27637 1 327 . 1 1 83 83 VAL C C 13 173.238 0.3 . 1 . . . . . 83 VAL C . 27637 1 328 . 1 1 83 83 VAL CA C 13 55.544 0.3 . 1 . . . . . 83 VAL CA . 27637 1 329 . 1 1 83 83 VAL CB C 13 30.805 0.3 . 1 . . . . . 83 VAL CB . 27637 1 330 . 1 1 83 83 VAL N N 15 124.557 0.3 . 1 . . . . . 83 VAL N . 27637 1 331 . 1 1 88 88 SER H H 1 7.417 0.020 . 1 . . . . . 88 SER H . 27637 1 332 . 1 1 88 88 SER C C 13 171.162 0.3 . 1 . . . . . 88 SER C . 27637 1 333 . 1 1 88 88 SER CA C 13 54.072 0.3 . 1 . . . . . 88 SER CA . 27637 1 334 . 1 1 88 88 SER CB C 13 62.123 0.3 . 1 . . . . . 88 SER CB . 27637 1 335 . 1 1 88 88 SER N N 15 120.279 0.3 . 1 . . . . . 88 SER N . 27637 1 336 . 1 1 89 89 THR H H 1 8.510 0.020 . 1 . . . . . 89 THR H . 27637 1 337 . 1 1 89 89 THR C C 13 172.537 0.3 . 1 . . . . . 89 THR C . 27637 1 338 . 1 1 89 89 THR CA C 13 61.351 0.3 . 1 . . . . . 89 THR CA . 27637 1 339 . 1 1 89 89 THR CB C 13 65.999 0.3 . 1 . . . . . 89 THR CB . 27637 1 340 . 1 1 89 89 THR N N 15 112.539 0.3 . 1 . . . . . 89 THR N . 27637 1 341 . 1 1 90 90 SER H H 1 8.101 0.020 . 1 . . . . . 90 SER H . 27637 1 342 . 1 1 90 90 SER C C 13 171.876 0.3 . 1 . . . . . 90 SER C . 27637 1 343 . 1 1 90 90 SER CA C 13 54.807 0.3 . 1 . . . . . 90 SER CA . 27637 1 344 . 1 1 90 90 SER CB C 13 61.014 0.3 . 1 . . . . . 90 SER CB . 27637 1 345 . 1 1 90 90 SER N N 15 113.113 0.3 . 1 . . . . . 90 SER N . 27637 1 346 . 1 1 91 91 THR H H 1 7.016 0.020 . 1 . . . . . 91 THR H . 27637 1 347 . 1 1 91 91 THR C C 13 169.342 0.3 . 1 . . . . . 91 THR C . 27637 1 348 . 1 1 91 91 THR CA C 13 61.478 0.3 . 1 . . . . . 91 THR CA . 27637 1 349 . 1 1 91 91 THR CB C 13 67.388 0.3 . 1 . . . . . 91 THR CB . 27637 1 350 . 1 1 91 91 THR N N 15 120.591 0.3 . 1 . . . . . 91 THR N . 27637 1 351 . 1 1 92 92 ASN H H 1 8.754 0.020 . 1 . . . . . 92 ASN H . 27637 1 352 . 1 1 92 92 ASN C C 13 173.953 0.3 . 1 . . . . . 92 ASN C . 27637 1 353 . 1 1 92 92 ASN CA C 13 48.266 0.3 . 1 . . . . . 92 ASN CA . 27637 1 354 . 1 1 92 92 ASN CB C 13 33.788 0.3 . 1 . . . . . 92 ASN CB . 27637 1 355 . 1 1 92 92 ASN N N 15 123.130 0.3 . 1 . . . . . 92 ASN N . 27637 1 356 . 1 1 93 93 CYS H H 1 9.111 0.020 . 1 . . . . . 93 CYS H . 27637 1 357 . 1 1 93 93 CYS C C 13 173.076 0.3 . 1 . . . . . 93 CYS C . 27637 1 358 . 1 1 93 93 CYS CA C 13 52.774 0.3 . 1 . . . . . 93 CYS CA . 27637 1 359 . 1 1 93 93 CYS CB C 13 33.659 0.3 . 1 . . . . . 93 CYS CB . 27637 1 360 . 1 1 93 93 CYS N N 15 126.479 0.3 . 1 . . . . . 93 CYS N . 27637 1 361 . 1 1 94 94 LYS H H 1 7.642 0.020 . 1 . . . . . 94 LYS H . 27637 1 362 . 1 1 94 94 LYS C C 13 173.993 0.3 . 1 . . . . . 94 LYS C . 27637 1 363 . 1 1 94 94 LYS CA C 13 54.349 0.3 . 1 . . . . . 94 LYS CA . 27637 1 364 . 1 1 94 94 LYS CB C 13 28.233 0.3 . 1 . . . . . 94 LYS CB . 27637 1 365 . 1 1 94 94 LYS N N 15 116.226 0.3 . 1 . . . . . 94 LYS N . 27637 1 366 . 1 1 95 95 ALA H H 1 6.873 0.020 . 1 . . . . . 95 ALA H . 27637 1 367 . 1 1 95 95 ALA C C 13 174.505 0.3 . 1 . . . . . 95 ALA C . 27637 1 368 . 1 1 95 95 ALA CA C 13 48.651 0.3 . 1 . . . . . 95 ALA CA . 27637 1 369 . 1 1 95 95 ALA CB C 13 16.235 0.3 . 1 . . . . . 95 ALA CB . 27637 1 370 . 1 1 95 95 ALA N N 15 118.953 0.3 . 1 . . . . . 95 ALA N . 27637 1 371 . 1 1 96 96 VAL H H 1 6.939 0.020 . 1 . . . . . 96 VAL H . 27637 1 372 . 1 1 96 96 VAL C C 13 172.052 0.3 . 1 . . . . . 96 VAL C . 27637 1 373 . 1 1 96 96 VAL CA C 13 60.755 0.3 . 1 . . . . . 96 VAL CA . 27637 1 374 . 1 1 96 96 VAL CB C 13 29.849 0.3 . 1 . . . . . 96 VAL CB . 27637 1 375 . 1 1 96 96 VAL N N 15 121.083 0.3 . 1 . . . . . 96 VAL N . 27637 1 376 . 1 1 97 97 LYS H H 1 8.005 0.020 . 1 . . . . . 97 LYS H . 27637 1 377 . 1 1 97 97 LYS C C 13 167.454 0.3 . 1 . . . . . 97 LYS C . 27637 1 378 . 1 1 97 97 LYS CA C 13 54.456 0.3 . 1 . . . . . 97 LYS CA . 27637 1 379 . 1 1 97 97 LYS CB C 13 31.218 0.3 . 1 . . . . . 97 LYS CB . 27637 1 380 . 1 1 97 97 LYS N N 15 131.904 0.3 . 1 . . . . . 97 LYS N . 27637 1 stop_ save_